Spectrum CCMSLIB00005464012 for TRIGONELLINE

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
6138-41-6
InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
C7H7NO2
137.047678464
O=C([O-])C1=CC=C[N+](=C1)C
WWNNZCOKKKDOPX-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
137.048
1
MSV000084493/peak/mzXML/GNPS00004_E2_p.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
positive
1.3316664450275317
0.3716085969957939
297.085
[2M+Na]+
0.42724472808415354 ppm
-1.2692800004288074E-4 Da